REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fp1_1_A DATA FIRST_RESID 35 DATA SEQUENCE GTSQLAELVD AAAERLEVAD PVAAFKWRAQ LPIEDSGRVE QQLAKLGEDA DATA SEQUENCE RSQHIDPDYV TRVFDDQIRA TEAIEYSRFS DWKLNPASAP PEPPDLSASR DATA SEQUENCE SAIDSLNNRM LSQIWSHWSL LSAPScAAQL DRAKRDIVRS RHLDSLYQRA DATA SEQUENCE LTTATQSYcQ ALPPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 35 G C 0.000 174.904 174.900 0.007 0.000 0.946 35 G CA 0.000 45.105 45.100 0.008 0.000 0.502 36 T N -0.760 113.800 114.554 0.010 0.000 2.901 36 T HA 0.528 4.879 4.350 0.001 0.000 0.301 36 T C 0.922 175.624 174.700 0.003 0.000 1.012 36 T CA 0.096 62.200 62.100 0.008 0.000 1.135 36 T CB 1.499 70.375 68.868 0.013 0.000 0.936 36 T HN 1.092 nan 8.240 nan 0.000 0.539 37 S N 1.911 117.607 115.700 -0.006 0.000 2.562 37 S HA 0.033 4.504 4.470 0.001 0.000 0.281 37 S C 1.440 176.016 174.600 -0.040 0.000 1.333 37 S CA -0.473 57.715 58.200 -0.020 0.000 1.052 37 S CB 0.401 63.587 63.200 -0.023 0.000 0.884 37 S HN 0.821 nan 8.310 nan 0.000 0.506 38 Q N 2.787 122.555 119.800 -0.053 0.000 2.291 38 Q HA -0.011 4.330 4.340 0.001 0.000 0.206 38 Q C 1.288 177.058 176.000 -0.384 0.000 0.976 38 Q CA 1.184 56.918 55.803 -0.116 0.000 0.875 38 Q CB -0.177 28.549 28.738 -0.020 0.000 0.927 38 Q HN 0.713 nan 8.270 nan 0.000 0.450 39 L N -0.509 120.570 121.223 -0.239 0.000 2.592 39 L HA 0.152 4.493 4.340 0.001 0.000 0.227 39 L C 1.995 178.812 176.870 -0.088 0.000 1.127 39 L CA -0.133 54.580 54.840 -0.212 0.000 0.884 39 L CB -0.206 41.814 42.059 -0.065 0.000 1.065 39 L HN 0.155 nan 8.230 nan 0.000 0.457 40 A N 0.431 123.212 122.820 -0.066 0.000 1.933 40 A HA -0.239 4.082 4.320 0.001 0.000 0.218 40 A C 2.249 179.839 177.584 0.009 0.000 1.175 40 A CA 1.742 53.772 52.037 -0.012 0.000 0.628 40 A CB -0.247 18.750 19.000 -0.004 0.000 0.814 40 A HN 0.467 nan 8.150 nan 0.000 0.444 41 E N -0.691 119.511 120.200 0.003 0.000 2.072 41 E HA -0.184 4.167 4.350 0.001 0.000 0.191 41 E C 1.889 178.527 176.600 0.063 0.000 0.985 41 E CA 1.257 57.684 56.400 0.046 0.000 0.801 41 E CB -0.171 29.577 29.700 0.080 0.000 0.750 41 E HN 0.464 nan 8.360 nan 0.000 0.452 42 L N 0.297 121.550 121.223 0.051 0.000 2.005 42 L HA -0.125 4.216 4.340 0.001 0.000 0.207 42 L C 2.221 179.167 176.870 0.126 0.000 1.072 42 L CA 1.462 56.350 54.840 0.081 0.000 0.744 42 L CB -0.605 41.475 42.059 0.036 0.000 0.895 42 L HN 0.043 nan 8.230 nan 0.000 0.433 43 V N 0.069 120.063 119.914 0.133 0.000 2.407 43 V HA -0.286 3.835 4.120 0.001 0.000 0.248 43 V C 2.327 178.468 176.094 0.078 0.000 1.055 43 V CA 1.881 64.259 62.300 0.129 0.000 1.049 43 V CB -0.834 31.039 31.823 0.084 0.000 0.662 43 V HN 0.585 nan 8.190 nan 0.000 0.455 44 D N 0.352 120.790 120.400 0.063 0.000 2.117 44 D HA -0.149 4.492 4.640 0.001 0.000 0.197 44 D C 2.128 178.466 176.300 0.062 0.000 0.987 44 D CA 1.461 55.492 54.000 0.052 0.000 0.829 44 D CB -0.131 40.696 40.800 0.044 0.000 0.961 44 D HN 0.369 nan 8.370 nan 0.000 0.460 45 A N 0.447 123.313 122.820 0.076 0.000 1.902 45 A HA 0.017 4.338 4.320 0.001 0.000 0.217 45 A C 2.378 180.016 177.584 0.089 0.000 1.181 45 A CA 2.128 54.216 52.037 0.085 0.000 0.623 45 A CB -1.103 17.957 19.000 0.100 0.000 0.818 45 A HN 0.337 nan 8.150 nan 0.000 0.443 46 A N -0.188 122.687 122.820 0.091 0.000 1.902 46 A HA 0.157 4.478 4.320 0.001 0.000 0.217 46 A C 2.500 180.125 177.584 0.068 0.000 1.181 46 A CA 2.132 54.213 52.037 0.073 0.000 0.623 46 A CB -0.971 18.082 19.000 0.088 0.000 0.818 46 A HN 1.031 nan 8.150 nan 0.000 0.443 47 A N -0.503 122.358 122.820 0.070 0.000 1.898 47 A HA -0.146 4.174 4.320 0.001 0.000 0.216 47 A C 2.015 179.654 177.584 0.092 0.000 1.181 47 A CA 1.723 53.811 52.037 0.085 0.000 0.620 47 A CB -0.552 18.484 19.000 0.060 0.000 0.819 47 A HN 0.646 nan 8.150 nan 0.000 0.442 48 E N -0.453 119.788 120.200 0.068 0.000 2.118 48 E HA -0.227 4.123 4.350 0.001 0.000 0.195 48 E C 2.271 178.922 176.600 0.084 0.000 0.992 48 E CA 1.145 57.582 56.400 0.061 0.000 0.804 48 E CB -0.116 29.616 29.700 0.053 0.000 0.741 48 E HN 0.558 nan 8.360 nan 0.000 0.458 49 R N 0.202 120.757 120.500 0.092 0.000 2.092 49 R HA -0.082 4.259 4.340 0.001 0.000 0.231 49 R C 2.475 178.839 176.300 0.106 0.000 1.119 49 R CA 0.841 57.000 56.100 0.099 0.000 0.970 49 R CB -0.173 30.193 30.300 0.111 0.000 0.864 49 R HN 0.263 nan 8.270 nan 0.000 0.440 50 L N 0.683 121.978 121.223 0.120 0.000 2.079 50 L HA -0.193 4.148 4.340 0.001 0.000 0.210 50 L C 1.959 178.989 176.870 0.266 0.000 1.081 50 L CA 1.562 56.490 54.840 0.146 0.000 0.752 50 L CB -0.345 41.818 42.059 0.173 0.000 0.896 50 L HN 0.280 nan 8.230 nan 0.000 0.433 51 E N -0.614 119.756 120.200 0.283 0.000 2.409 51 E HA -0.138 4.212 4.350 0.001 0.000 0.198 51 E C 2.076 178.781 176.600 0.174 0.000 1.024 51 E CA 0.592 57.142 56.400 0.251 0.000 0.861 51 E CB 0.075 29.808 29.700 0.056 0.000 0.788 51 E HN 0.331 nan 8.360 nan 0.000 0.521 52 V N 1.058 121.051 119.914 0.131 0.000 2.913 52 V HA -0.218 3.903 4.120 0.001 0.000 0.260 52 V C 2.300 178.455 176.094 0.103 0.000 1.098 52 V CA 1.355 63.714 62.300 0.099 0.000 1.121 52 V CB -0.639 31.228 31.823 0.073 0.000 0.714 52 V HN 0.308 nan 8.190 nan 0.000 0.487 53 A N -0.024 122.858 122.820 0.103 0.000 1.948 53 A HA -0.307 4.013 4.320 0.001 0.000 0.220 53 A C 2.105 179.762 177.584 0.122 0.000 1.177 53 A CA 2.232 54.308 52.037 0.065 0.000 0.636 53 A CB -0.500 18.494 19.000 -0.010 0.000 0.815 53 A HN 0.547 nan 8.150 nan 0.000 0.449 54 D N -0.711 119.795 120.400 0.177 0.000 2.077 54 D HA -0.089 4.552 4.640 0.001 0.000 0.196 54 D C -0.395 176.057 176.300 0.253 0.000 0.986 54 D CA 1.827 55.964 54.000 0.227 0.000 0.829 54 D CB -1.128 39.806 40.800 0.223 0.000 0.983 54 D HN 0.333 nan 8.370 nan 0.000 0.453 55 P HA -0.065 nan 4.420 nan 0.000 0.218 55 P C 1.902 179.337 177.300 0.225 0.000 1.149 55 P CA 0.696 63.909 63.100 0.187 0.000 0.817 55 P CB 0.074 31.846 31.700 0.121 0.000 0.785 56 V N 0.879 120.904 119.914 0.185 0.000 2.358 56 V HA -0.216 3.905 4.120 0.001 0.000 0.246 56 V C 2.803 179.087 176.094 0.317 0.000 1.047 56 V CA 2.217 64.631 62.300 0.190 0.000 1.035 56 V CB -1.701 30.178 31.823 0.093 0.000 0.658 56 V HN 0.103 nan 8.190 nan 0.000 0.452 57 A N 0.049 123.065 122.820 0.327 0.000 1.902 57 A HA -0.119 4.201 4.320 0.001 0.000 0.217 57 A C 2.429 180.494 177.584 0.802 0.000 1.181 57 A CA 2.089 54.438 52.037 0.519 0.000 0.623 57 A CB -0.811 18.419 19.000 0.383 0.000 0.818 57 A HN 0.570 nan 8.150 nan 0.000 0.443 58 A N -1.325 121.868 122.820 0.621 0.000 1.933 58 A HA -0.060 4.261 4.320 0.001 0.000 0.218 58 A C 2.059 179.832 177.584 0.315 0.000 1.175 58 A CA 1.616 53.851 52.037 0.330 0.000 0.628 58 A CB -0.684 18.413 19.000 0.161 0.000 0.814 58 A HN 0.673 nan 8.150 nan 0.000 0.444 59 F N 0.595 120.677 119.950 0.219 0.000 2.113 59 F HA -0.104 4.424 4.527 0.002 0.000 0.297 59 F C 2.169 178.097 175.800 0.213 0.000 1.103 59 F CA 2.090 60.190 58.000 0.166 0.000 1.248 59 F CB -0.136 38.940 39.000 0.127 0.000 0.999 59 F HN 0.097 nan 8.300 nan 0.000 0.475 60 K N -0.254 120.440 120.400 0.490 0.000 2.097 60 K HA -0.251 4.070 4.320 0.001 0.000 0.206 60 K C 2.136 178.968 176.600 0.387 0.000 1.049 60 K CA 1.584 58.127 56.287 0.427 0.000 0.933 60 K CB -0.705 32.099 32.500 0.508 0.000 0.717 60 K HN 0.531 nan 8.250 nan 0.000 0.442 61 W N 2.116 123.576 121.300 0.267 0.000 2.354 61 W HA -0.195 4.465 4.660 0.000 0.000 0.315 61 W C 1.527 177.952 176.519 -0.156 0.000 1.206 61 W CA 1.285 58.571 57.345 -0.097 0.000 1.290 61 W CB -0.019 29.361 29.460 -0.134 0.000 1.152 61 W HN -0.014 nan 8.180 nan 0.000 0.489 62 R N 0.551 121.030 120.500 -0.035 0.000 2.092 62 R HA -0.078 4.263 4.340 0.001 0.000 0.231 62 R C 2.207 178.341 176.300 -0.277 0.000 1.119 62 R CA 1.586 57.571 56.100 -0.191 0.000 0.970 62 R CB -1.572 28.636 30.300 -0.153 0.000 0.864 62 R HN 0.253 nan 8.270 nan 0.000 0.440 63 A N 0.522 123.150 122.820 -0.320 0.000 2.206 63 A HA -0.036 4.285 4.320 0.001 0.000 0.211 63 A C 0.362 177.844 177.584 -0.169 0.000 1.158 63 A CA 0.115 51.974 52.037 -0.298 0.000 0.761 63 A CB -0.106 18.623 19.000 -0.451 0.000 0.801 63 A HN 0.406 nan 8.150 nan 0.000 0.473 64 Q N -1.281 118.413 119.800 -0.177 0.000 2.468 64 Q HA -0.165 4.176 4.340 0.001 0.000 0.289 64 Q C -0.931 175.061 176.000 -0.013 0.000 1.299 64 Q CA 0.525 56.238 55.803 -0.149 0.000 0.838 64 Q CB -1.856 26.775 28.738 -0.179 0.000 1.195 64 Q HN 0.666 nan 8.270 nan 0.000 0.456 65 L N 0.774 122.047 121.223 0.083 0.000 2.344 65 L HA 0.610 4.951 4.340 0.001 0.000 0.272 65 L C -1.628 175.366 176.870 0.207 0.000 1.035 65 L CA -2.171 52.748 54.840 0.131 0.000 0.807 65 L CB 0.696 42.848 42.059 0.154 0.000 1.237 65 L HN -0.058 nan 8.230 nan 0.000 0.442 66 P HA 0.218 nan 4.420 nan 0.000 0.276 66 P C 0.665 177.979 177.300 0.024 0.000 1.252 66 P CA -0.337 62.841 63.100 0.131 0.000 0.802 66 P CB 1.396 33.156 31.700 0.099 0.000 1.035 67 I N -0.774 119.709 120.570 -0.146 0.000 2.286 67 I HA -0.087 4.083 4.170 0.001 0.000 0.245 67 I C 1.344 177.335 176.117 -0.211 0.000 1.104 67 I CA 1.281 62.373 61.300 -0.348 0.000 1.397 67 I CB -0.240 37.229 38.000 -0.885 0.000 1.072 67 I HN 0.360 nan 8.210 nan 0.000 0.417 68 E N 1.207 121.339 120.200 -0.112 0.000 2.319 68 E HA 0.135 4.486 4.350 0.001 0.000 0.268 68 E C -0.599 176.003 176.600 0.002 0.000 1.050 68 E CA -0.030 56.349 56.400 -0.034 0.000 0.878 68 E CB 1.008 30.742 29.700 0.057 0.000 1.066 68 E HN 0.000 nan 8.360 nan 0.000 0.406 69 D N 1.077 121.480 120.400 0.005 0.000 2.362 69 D HA 0.000 4.641 4.640 0.001 0.000 0.232 69 D C 0.492 176.802 176.300 0.015 0.000 1.329 69 D CA -0.079 53.930 54.000 0.016 0.000 0.944 69 D CB 0.650 41.460 40.800 0.017 0.000 1.471 69 D HN 0.379 nan 8.370 nan 0.000 0.533 70 S N 1.127 116.839 115.700 0.020 0.000 2.370 70 S HA -0.110 4.360 4.470 0.001 0.000 0.226 70 S C 2.043 176.653 174.600 0.016 0.000 1.033 70 S CA 1.404 59.615 58.200 0.019 0.000 1.011 70 S CB -0.307 62.906 63.200 0.022 0.000 0.852 70 S HN 0.416 nan 8.310 nan 0.000 0.457 71 G N 1.814 110.624 108.800 0.016 0.000 2.408 71 G HA2 -0.167 3.794 3.960 0.001 0.000 0.217 71 G HA3 -0.167 3.794 3.960 0.001 0.000 0.217 71 G C 1.522 176.429 174.900 0.011 0.000 1.150 71 G CA 0.635 45.743 45.100 0.013 0.000 0.776 71 G HN 0.567 nan 8.290 nan 0.000 0.542 72 R N -0.028 120.479 120.500 0.011 0.000 2.073 72 R HA -0.048 4.293 4.340 0.001 0.000 0.234 72 R C 2.574 178.878 176.300 0.006 0.000 1.134 72 R CA 1.593 57.698 56.100 0.008 0.000 0.952 72 R CB -0.454 29.851 30.300 0.009 0.000 0.850 72 R HN 0.221 nan 8.270 nan 0.000 0.433 73 V N 1.314 121.234 119.914 0.010 0.000 2.343 73 V HA -0.246 3.875 4.120 0.001 0.000 0.247 73 V C 2.316 178.418 176.094 0.014 0.000 1.051 73 V CA 2.246 64.554 62.300 0.014 0.000 1.036 73 V CB -0.604 31.230 31.823 0.017 0.000 0.654 73 V HN 0.496 nan 8.190 nan 0.000 0.451 74 E N -0.205 120.003 120.200 0.013 0.000 2.097 74 E HA -0.306 4.044 4.350 0.001 0.000 0.196 74 E C 2.291 178.894 176.600 0.005 0.000 1.000 74 E CA 1.817 58.224 56.400 0.012 0.000 0.804 74 E CB -0.091 29.617 29.700 0.012 0.000 0.740 74 E HN 0.698 nan 8.360 nan 0.000 0.454 75 Q N -0.132 119.669 119.800 0.001 0.000 2.050 75 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 75 Q C 2.354 178.344 176.000 -0.016 0.000 0.980 75 Q CA 1.617 57.416 55.803 -0.006 0.000 0.840 75 Q CB -0.083 28.652 28.738 -0.005 0.000 0.898 75 Q HN 0.395 nan 8.270 nan 0.000 0.424 76 Q N 0.388 120.179 119.800 -0.015 0.000 2.096 76 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 76 Q C 2.184 178.156 176.000 -0.046 0.000 0.982 76 Q CA 1.123 56.908 55.803 -0.030 0.000 0.850 76 Q CB -0.131 28.599 28.738 -0.013 0.000 0.901 76 Q HN 0.379 nan 8.270 nan 0.000 0.422 77 L N 0.068 121.281 121.223 -0.017 0.000 2.083 77 L HA -0.175 4.166 4.340 0.001 0.000 0.209 77 L C 2.528 179.383 176.870 -0.025 0.000 1.083 77 L CA 0.877 55.710 54.840 -0.012 0.000 0.752 77 L CB -0.617 41.459 42.059 0.028 0.000 0.899 77 L HN 0.223 nan 8.230 nan 0.000 0.433 78 A N 0.180 122.989 122.820 -0.017 0.000 1.902 78 A HA -0.269 4.052 4.320 0.001 0.000 0.217 78 A C 2.403 179.967 177.584 -0.033 0.000 1.181 78 A CA 2.053 54.081 52.037 -0.016 0.000 0.623 78 A CB -0.456 18.539 19.000 -0.009 0.000 0.818 78 A HN 0.335 nan 8.150 nan 0.000 0.443 79 K N -0.414 119.956 120.400 -0.049 0.000 2.097 79 K HA -0.046 4.275 4.320 0.001 0.000 0.206 79 K C 1.849 178.392 176.600 -0.096 0.000 1.049 79 K CA 1.219 57.468 56.287 -0.064 0.000 0.933 79 K CB -0.297 32.165 32.500 -0.064 0.000 0.717 79 K HN 0.465 nan 8.250 nan 0.000 0.442 80 L N 0.030 121.168 121.223 -0.142 0.000 2.083 80 L HA -0.115 4.225 4.340 0.001 0.000 0.209 80 L C 2.521 179.321 176.870 -0.117 0.000 1.083 80 L CA 1.415 56.122 54.840 -0.221 0.000 0.752 80 L CB -0.619 41.190 42.059 -0.416 0.000 0.899 80 L HN 0.412 nan 8.230 nan 0.000 0.433 81 G N -0.907 107.860 108.800 -0.056 0.000 2.422 81 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 81 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 81 G C 1.510 176.404 174.900 -0.010 0.000 1.146 81 G CA 0.318 45.414 45.100 -0.007 0.000 0.769 81 G HN 0.230 nan 8.290 nan 0.000 0.547 82 E N 1.035 121.220 120.200 -0.026 0.000 2.072 82 E HA -0.090 4.261 4.350 0.001 0.000 0.191 82 E C 2.236 178.816 176.600 -0.033 0.000 0.985 82 E CA 0.966 57.352 56.400 -0.024 0.000 0.801 82 E CB -0.254 29.429 29.700 -0.029 0.000 0.750 82 E HN 0.311 nan 8.360 nan 0.000 0.452 83 D N 0.643 121.011 120.400 -0.053 0.000 2.123 83 D HA -0.130 4.511 4.640 0.001 0.000 0.196 83 D C 1.812 178.088 176.300 -0.040 0.000 0.992 83 D CA 1.431 55.395 54.000 -0.061 0.000 0.833 83 D CB -0.271 40.476 40.800 -0.089 0.000 0.954 83 D HN 0.155 nan 8.370 nan 0.000 0.455 84 A N 1.063 123.873 122.820 -0.017 0.000 1.877 84 A HA -0.189 4.131 4.320 0.001 0.000 0.216 84 A C 2.185 179.785 177.584 0.026 0.000 1.186 84 A CA 1.327 53.378 52.037 0.023 0.000 0.620 84 A CB -0.468 18.567 19.000 0.058 0.000 0.822 84 A HN 0.115 nan 8.150 nan 0.000 0.443 85 R N -0.117 120.399 120.500 0.027 0.000 2.091 85 R HA -0.103 4.238 4.340 0.001 0.000 0.238 85 R C 2.406 178.725 176.300 0.031 0.000 1.136 85 R CA 1.607 57.743 56.100 0.060 0.000 0.959 85 R CB -0.438 29.889 30.300 0.046 0.000 0.856 85 R HN 0.502 nan 8.270 nan 0.000 0.437 86 S N 0.847 116.521 115.700 -0.043 0.000 2.419 86 S HA -0.127 4.344 4.470 0.001 0.000 0.233 86 S C 1.452 175.913 174.600 -0.232 0.000 1.016 86 S CA 1.099 59.224 58.200 -0.124 0.000 0.974 86 S CB 0.011 63.149 63.200 -0.104 0.000 0.786 86 S HN 0.402 nan 8.310 nan 0.000 0.492 87 Q N -0.354 119.342 119.800 -0.173 0.000 2.247 87 Q HA 0.134 4.475 4.340 0.001 0.000 0.204 87 Q C -0.707 175.223 176.000 -0.117 0.000 0.872 87 Q CA -0.177 55.481 55.803 -0.242 0.000 0.951 87 Q CB 0.350 28.971 28.738 -0.195 0.000 1.099 87 Q HN 0.453 nan 8.270 nan 0.000 0.501 88 H N -0.835 118.211 119.070 -0.040 0.000 2.791 88 H HA -0.165 4.392 4.556 0.001 0.000 0.302 88 H C -0.560 174.778 175.328 0.017 0.000 1.198 88 H CA 0.661 56.709 56.048 -0.000 0.000 1.145 88 H CB -2.381 27.397 29.762 0.027 0.000 1.385 88 H HN 0.292 nan 8.280 nan 0.000 0.409 89 I N 0.496 121.130 120.570 0.106 0.000 2.440 89 I HA 0.071 4.241 4.170 0.001 0.000 0.294 89 I C 1.085 177.154 176.117 -0.080 0.000 0.995 89 I CA -0.574 60.699 61.300 -0.044 0.000 1.306 89 I CB 0.941 38.974 38.000 0.056 0.000 1.407 89 I HN 0.027 nan 8.210 nan 0.000 0.501 90 D N 8.559 128.826 120.400 -0.223 0.000 2.426 90 D HA -0.003 4.638 4.640 0.001 0.000 0.261 90 D C -1.518 174.848 176.300 0.109 0.000 1.245 90 D CA -1.532 52.441 54.000 -0.044 0.000 0.917 90 D CB 1.114 41.908 40.800 -0.010 0.000 1.123 90 D HN 0.239 nan 8.370 nan 0.000 0.508 91 P HA -0.073 nan 4.420 nan 0.000 0.221 91 P C 0.635 178.019 177.300 0.141 0.000 1.150 91 P CA 0.546 63.711 63.100 0.109 0.000 0.800 91 P CB 0.521 32.261 31.700 0.066 0.000 0.787 92 D N -1.035 119.455 120.400 0.150 0.000 2.117 92 D HA -0.166 4.475 4.640 0.001 0.000 0.198 92 D C 1.972 178.392 176.300 0.201 0.000 0.982 92 D CA 1.006 55.096 54.000 0.149 0.000 0.828 92 D CB -1.032 39.847 40.800 0.132 0.000 0.967 92 D HN 0.188 nan 8.370 nan 0.000 0.464 93 Y N 1.736 122.130 120.300 0.156 0.000 2.145 93 Y HA -0.240 4.310 4.550 0.002 0.000 0.286 93 Y C 2.238 178.263 175.900 0.208 0.000 1.145 93 Y CA 1.291 59.514 58.100 0.205 0.000 1.148 93 Y CB -0.358 38.300 38.460 0.329 0.000 0.981 93 Y HN -0.222 nan 8.280 nan 0.000 0.507 94 V N -0.173 119.943 119.914 0.335 0.000 2.332 94 V HA -0.352 3.769 4.120 0.001 0.000 0.248 94 V C 2.259 178.510 176.094 0.262 0.000 1.055 94 V CA 2.474 64.961 62.300 0.313 0.000 1.038 94 V CB -1.152 30.849 31.823 0.297 0.000 0.651 94 V HN 0.532 nan 8.190 nan 0.000 0.450 95 T N -0.323 114.332 114.554 0.168 0.000 2.720 95 T HA -0.220 4.131 4.350 0.001 0.000 0.268 95 T C 2.040 176.803 174.700 0.105 0.000 1.037 95 T CA 1.570 63.750 62.100 0.133 0.000 1.144 95 T CB -0.264 68.657 68.868 0.088 0.000 0.864 95 T HN 0.438 nan 8.240 nan 0.000 0.444 96 R N 0.294 120.820 120.500 0.043 0.000 2.073 96 R HA -0.034 4.307 4.340 0.001 0.000 0.234 96 R C 2.562 178.838 176.300 -0.041 0.000 1.134 96 R CA 1.055 57.150 56.100 -0.009 0.000 0.952 96 R CB -0.799 29.473 30.300 -0.047 0.000 0.850 96 R HN 0.245 nan 8.270 nan 0.000 0.433 97 V N 0.395 120.242 119.914 -0.111 0.000 2.343 97 V HA -0.219 3.901 4.120 0.001 0.000 0.247 97 V C 1.889 177.903 176.094 -0.132 0.000 1.051 97 V CA 1.748 63.962 62.300 -0.143 0.000 1.036 97 V CB -0.432 31.235 31.823 -0.259 0.000 0.654 97 V HN 0.172 nan 8.190 nan 0.000 0.451 98 F N 0.241 120.193 119.950 0.003 0.000 2.367 98 F HA -0.065 4.463 4.527 0.001 0.000 0.298 98 F C 2.119 177.924 175.800 0.009 0.000 1.094 98 F CA 1.542 59.555 58.000 0.021 0.000 1.409 98 F CB -0.336 38.679 39.000 0.025 0.000 1.064 98 F HN 0.221 nan 8.300 nan 0.000 0.528 99 D N 0.235 120.717 120.400 0.136 0.000 2.117 99 D HA -0.190 4.451 4.640 0.001 0.000 0.197 99 D C 1.768 178.084 176.300 0.027 0.000 0.987 99 D CA 1.632 55.675 54.000 0.072 0.000 0.829 99 D CB -0.047 40.783 40.800 0.050 0.000 0.961 99 D HN 0.046 nan 8.370 nan 0.000 0.460 100 D N -0.329 120.066 120.400 -0.007 0.000 2.097 100 D HA -0.172 4.469 4.640 0.001 0.000 0.195 100 D C 1.942 178.210 176.300 -0.053 0.000 0.989 100 D CA 0.838 54.813 54.000 -0.042 0.000 0.827 100 D CB -0.450 40.306 40.800 -0.074 0.000 0.966 100 D HN 0.273 nan 8.370 nan 0.000 0.456 101 Q N 0.605 120.365 119.800 -0.066 0.000 2.050 101 Q HA -0.082 4.259 4.340 0.001 0.000 0.202 101 Q C 2.135 178.129 176.000 -0.010 0.000 0.980 101 Q CA 1.179 56.941 55.803 -0.068 0.000 0.840 101 Q CB -0.359 28.298 28.738 -0.134 0.000 0.898 101 Q HN 0.321 nan 8.270 nan 0.000 0.424 102 I N -0.350 120.241 120.570 0.034 0.000 2.252 102 I HA -0.248 3.923 4.170 0.001 0.000 0.245 102 I C 2.525 178.638 176.117 -0.008 0.000 1.102 102 I CA 1.057 62.377 61.300 0.033 0.000 1.385 102 I CB -0.272 37.765 38.000 0.062 0.000 1.064 102 I HN 0.186 nan 8.210 nan 0.000 0.414 103 R N 0.704 121.199 120.500 -0.008 0.000 2.083 103 R HA -0.175 4.166 4.340 0.001 0.000 0.237 103 R C 2.450 178.727 176.300 -0.037 0.000 1.137 103 R CA 1.670 57.761 56.100 -0.015 0.000 0.951 103 R CB -0.417 29.876 30.300 -0.011 0.000 0.851 103 R HN 0.375 nan 8.270 nan 0.000 0.434 104 A N -0.059 122.729 122.820 -0.055 0.000 1.933 104 A HA -0.144 4.177 4.320 0.001 0.000 0.218 104 A C 2.109 179.626 177.584 -0.112 0.000 1.175 104 A CA 1.917 53.903 52.037 -0.085 0.000 0.628 104 A CB -0.606 18.337 19.000 -0.094 0.000 0.814 104 A HN 0.312 nan 8.150 nan 0.000 0.444 105 T N -0.103 114.398 114.554 -0.088 0.000 2.812 105 T HA -0.101 4.250 4.350 0.001 0.000 0.264 105 T C 1.743 176.361 174.700 -0.138 0.000 1.042 105 T CA 1.522 63.563 62.100 -0.098 0.000 1.140 105 T CB -0.241 68.601 68.868 -0.043 0.000 0.870 105 T HN 0.659 nan 8.240 nan 0.000 0.445 106 E N 1.258 121.377 120.200 -0.136 0.000 2.118 106 E HA -0.100 4.251 4.350 0.001 0.000 0.195 106 E C 2.533 179.010 176.600 -0.204 0.000 0.992 106 E CA 1.008 57.269 56.400 -0.233 0.000 0.804 106 E CB -0.243 29.346 29.700 -0.184 0.000 0.741 106 E HN 0.473 nan 8.360 nan 0.000 0.458 107 A N 1.095 123.873 122.820 -0.069 0.000 1.908 107 A HA -0.195 4.126 4.320 0.001 0.000 0.218 107 A C 2.172 179.701 177.584 -0.092 0.000 1.181 107 A CA 1.211 53.244 52.037 -0.007 0.000 0.627 107 A CB -0.580 18.390 19.000 -0.051 0.000 0.818 107 A HN 0.155 nan 8.150 nan 0.000 0.445 108 I N -0.511 119.944 120.570 -0.191 0.000 2.252 108 I HA -0.248 3.923 4.170 0.001 0.000 0.245 108 I C 2.488 178.477 176.117 -0.213 0.000 1.102 108 I CA 1.529 62.676 61.300 -0.255 0.000 1.385 108 I CB -0.430 37.339 38.000 -0.384 0.000 1.064 108 I HN 0.427 nan 8.210 nan 0.000 0.414 109 E N 0.061 120.118 120.200 -0.238 0.000 2.051 109 E HA -0.237 4.114 4.350 0.001 0.000 0.192 109 E C 2.191 178.580 176.600 -0.353 0.000 0.991 109 E CA 1.438 57.655 56.400 -0.305 0.000 0.799 109 E CB -0.197 29.263 29.700 -0.399 0.000 0.748 109 E HN 0.436 nan 8.360 nan 0.000 0.449 110 Y N 0.802 120.938 120.300 -0.273 0.000 2.181 110 Y HA -0.205 4.346 4.550 0.001 0.000 0.288 110 Y C 2.816 178.625 175.900 -0.152 0.000 1.146 110 Y CA 1.147 59.118 58.100 -0.216 0.000 1.164 110 Y CB -0.734 37.637 38.460 -0.148 0.000 0.982 110 Y HN -0.010 nan 8.280 nan 0.000 0.515 111 S N -0.336 115.348 115.700 -0.025 0.000 2.368 111 S HA -0.179 4.292 4.470 0.001 0.000 0.225 111 S C 2.266 176.720 174.600 -0.244 0.000 1.030 111 S CA 1.053 59.188 58.200 -0.108 0.000 0.999 111 S CB -0.026 63.096 63.200 -0.129 0.000 0.844 111 S HN 0.242 nan 8.310 nan 0.000 0.459 112 R N 0.422 120.692 120.500 -0.383 0.000 2.066 112 R HA 0.061 4.402 4.340 0.001 0.000 0.232 112 R C 1.884 177.579 176.300 -1.009 0.000 1.131 112 R CA 1.065 56.617 56.100 -0.913 0.000 0.955 112 R CB -1.627 27.983 30.300 -1.151 0.000 0.851 112 R HN 0.453 nan 8.270 nan 0.000 0.432 113 F N 1.115 120.695 119.950 -0.617 0.000 2.161 113 F HA -0.182 4.346 4.527 0.002 0.000 0.300 113 F C 2.700 178.417 175.800 -0.138 0.000 1.089 113 F CA 1.316 59.200 58.000 -0.192 0.000 1.282 113 F CB -1.046 38.095 39.000 0.235 0.000 1.010 113 F HN 0.051 nan 8.300 nan 0.000 0.485 114 S N -0.097 115.625 115.700 0.038 0.000 2.353 114 S HA -0.200 4.271 4.470 0.001 0.000 0.222 114 S C 1.928 176.478 174.600 -0.084 0.000 1.035 114 S CA 1.827 60.031 58.200 0.005 0.000 1.025 114 S CB -0.408 62.782 63.200 -0.016 0.000 0.902 114 S HN 0.304 nan 8.310 nan 0.000 0.440 115 D N 0.303 120.561 120.400 -0.236 0.000 2.123 115 D HA -0.101 4.540 4.640 0.001 0.000 0.196 115 D C 1.594 177.817 176.300 -0.127 0.000 0.992 115 D CA 1.056 54.921 54.000 -0.224 0.000 0.833 115 D CB -0.377 40.204 40.800 -0.366 0.000 0.954 115 D HN 0.600 nan 8.370 nan 0.000 0.455 116 W N 1.199 122.295 121.300 -0.340 0.000 2.518 116 W HA 0.080 4.740 4.660 0.000 0.000 0.273 116 W C 2.050 178.376 176.519 -0.322 0.000 1.247 116 W CA -0.059 56.921 57.345 -0.609 0.000 1.288 116 W CB -0.510 28.026 29.460 -1.540 0.000 1.107 116 W HN -0.024 nan 8.180 nan 0.000 0.586 117 K N 0.593 121.043 120.400 0.082 0.000 2.097 117 K HA -0.057 4.264 4.320 0.001 0.000 0.205 117 K C 1.963 178.650 176.600 0.144 0.000 1.050 117 K CA 0.907 57.341 56.287 0.245 0.000 0.938 117 K CB -0.743 31.897 32.500 0.234 0.000 0.718 117 K HN 0.265 nan 8.250 nan 0.000 0.442 118 L N 0.267 121.540 121.223 0.083 0.000 2.109 118 L HA -0.095 4.246 4.340 0.001 0.000 0.207 118 L C 0.831 177.740 176.870 0.065 0.000 1.086 118 L CA 0.654 55.530 54.840 0.061 0.000 0.760 118 L CB -0.128 41.951 42.059 0.033 0.000 0.910 118 L HN 0.090 nan 8.230 nan 0.000 0.437 119 N N -0.728 118.017 118.700 0.075 0.000 2.707 119 N HA 0.154 4.894 4.740 0.001 0.000 0.249 119 N C -2.053 173.501 175.510 0.073 0.000 1.299 119 N CA -1.723 51.370 53.050 0.070 0.000 0.769 119 N CB 1.023 39.546 38.487 0.061 0.000 1.236 119 N HN -0.214 nan 8.380 nan 0.000 0.524 120 P HA -0.094 nan 4.420 nan 0.000 0.219 120 P C 0.941 178.240 177.300 -0.001 0.000 1.146 120 P CA 0.782 63.942 63.100 0.100 0.000 0.808 120 P CB 0.259 32.075 31.700 0.194 0.000 0.779 121 A N 0.631 123.452 122.820 0.002 0.000 2.121 121 A HA -0.096 4.225 4.320 0.001 0.000 0.218 121 A C 2.235 179.776 177.584 -0.072 0.000 1.154 121 A CA 1.692 53.711 52.037 -0.029 0.000 0.679 121 A CB -1.247 17.749 19.000 -0.006 0.000 0.795 121 A HN 0.388 nan 8.150 nan 0.000 0.458 122 S N -0.617 115.039 115.700 -0.073 0.000 2.558 122 S HA 0.485 4.956 4.470 0.001 0.000 0.217 122 S C 0.913 175.333 174.600 -0.299 0.000 0.975 122 S CA 0.299 58.456 58.200 -0.072 0.000 0.912 122 S CB -0.489 62.754 63.200 0.071 0.000 0.776 122 S HN 0.804 nan 8.310 nan 0.000 0.526 123 A N 3.105 125.520 122.820 -0.675 0.000 2.450 123 A HA 0.540 4.861 4.320 0.001 0.000 0.255 123 A C -2.490 174.677 177.584 -0.696 0.000 1.096 123 A CA -1.415 49.777 52.037 -1.409 0.000 0.778 123 A CB -0.420 17.656 19.000 -1.539 0.000 1.031 123 A HN 0.287 nan 8.150 nan 0.000 0.494 124 P HA 0.176 nan 4.420 nan 0.000 0.263 124 P C -2.430 174.749 177.300 -0.201 0.000 1.195 124 P CA -0.525 62.413 63.100 -0.270 0.000 0.762 124 P CB 0.189 31.790 31.700 -0.165 0.000 0.799 125 P HA 0.165 nan 4.420 nan 0.000 0.282 125 P C -0.517 176.755 177.300 -0.046 0.000 1.249 125 P CA -0.219 62.833 63.100 -0.079 0.000 0.806 125 P CB 0.490 32.154 31.700 -0.060 0.000 0.984 126 E N -0.225 119.954 120.200 -0.036 0.000 2.197 126 E HA -0.168 4.183 4.350 0.001 0.000 0.184 126 E C -1.814 174.794 176.600 0.014 0.000 1.439 126 E CA 0.381 56.774 56.400 -0.013 0.000 0.688 126 E CB -1.918 27.778 29.700 -0.007 0.000 1.090 126 E HN 0.492 nan 8.360 nan 0.000 0.341 127 P HA 0.184 nan 4.420 nan 0.000 0.274 127 P C -2.103 175.283 177.300 0.144 0.000 1.231 127 P CA -1.155 61.992 63.100 0.079 0.000 0.790 127 P CB 0.345 32.107 31.700 0.102 0.000 0.951 128 P HA 0.084 nan 4.420 nan 0.000 0.272 128 P C -0.183 177.245 177.300 0.214 0.000 1.230 128 P CA -0.001 63.183 63.100 0.140 0.000 0.788 128 P CB 0.301 32.049 31.700 0.081 0.000 0.949 129 D N 0.365 120.858 120.400 0.155 0.000 2.346 129 D HA -0.027 4.614 4.640 0.001 0.000 0.249 129 D C 0.870 177.034 176.300 -0.226 0.000 1.308 129 D CA -0.201 53.800 54.000 0.001 0.000 0.987 129 D CB 0.044 40.867 40.800 0.038 0.000 1.114 129 D HN 0.253 nan 8.370 nan 0.000 0.529 130 L N -0.036 120.895 121.223 -0.487 0.000 2.591 130 L HA 0.010 4.350 4.340 0.001 0.000 0.228 130 L C 2.221 178.987 176.870 -0.174 0.000 1.133 130 L CA 0.349 54.971 54.840 -0.363 0.000 0.880 130 L CB -0.517 41.246 42.059 -0.494 0.000 1.033 130 L HN 0.464 nan 8.230 nan 0.000 0.450 131 S N 0.745 116.371 115.700 -0.123 0.000 2.359 131 S HA -0.247 4.224 4.470 0.001 0.000 0.224 131 S C 2.215 176.790 174.600 -0.043 0.000 1.035 131 S CA 1.075 59.234 58.200 -0.068 0.000 1.018 131 S CB -0.349 62.826 63.200 -0.042 0.000 0.876 131 S HN 0.380 nan 8.310 nan 0.000 0.448 132 A N 1.629 124.430 122.820 -0.032 0.000 1.902 132 A HA 0.015 4.335 4.320 0.001 0.000 0.217 132 A C 2.488 180.066 177.584 -0.010 0.000 1.181 132 A CA 1.860 53.890 52.037 -0.012 0.000 0.623 132 A CB -1.238 17.762 19.000 0.001 0.000 0.818 132 A HN 0.562 nan 8.150 nan 0.000 0.443 133 S N -0.947 114.741 115.700 -0.021 0.000 2.368 133 S HA -0.154 4.317 4.470 0.001 0.000 0.225 133 S C 2.071 176.663 174.600 -0.013 0.000 1.030 133 S CA 1.373 59.567 58.200 -0.010 0.000 0.999 133 S CB -0.316 62.872 63.200 -0.020 0.000 0.844 133 S HN 0.653 nan 8.310 nan 0.000 0.459 134 R N 1.038 121.518 120.500 -0.033 0.000 2.080 134 R HA -0.101 4.239 4.340 0.001 0.000 0.236 134 R C 2.580 178.873 176.300 -0.012 0.000 1.137 134 R CA 1.787 57.871 56.100 -0.028 0.000 0.943 134 R CB -0.605 29.670 30.300 -0.042 0.000 0.846 134 R HN 0.351 nan 8.270 nan 0.000 0.431 135 S N -0.447 115.247 115.700 -0.011 0.000 2.368 135 S HA -0.138 4.333 4.470 0.001 0.000 0.225 135 S C 1.943 176.548 174.600 0.008 0.000 1.030 135 S CA 1.249 59.448 58.200 -0.003 0.000 0.999 135 S CB -0.275 62.923 63.200 -0.003 0.000 0.844 135 S HN 0.539 nan 8.310 nan 0.000 0.459 136 A N 1.930 124.759 122.820 0.013 0.000 1.877 136 A HA 0.002 4.323 4.320 0.001 0.000 0.216 136 A C 2.146 179.753 177.584 0.037 0.000 1.186 136 A CA 1.486 53.539 52.037 0.027 0.000 0.620 136 A CB -0.719 18.300 19.000 0.031 0.000 0.822 136 A HN 0.574 nan 8.150 nan 0.000 0.443 137 I N 0.314 120.905 120.570 0.035 0.000 2.226 137 I HA -0.199 3.972 4.170 0.001 0.000 0.245 137 I C 1.824 177.966 176.117 0.042 0.000 1.100 137 I CA 1.648 62.978 61.300 0.050 0.000 1.374 137 I CB -1.338 36.687 38.000 0.042 0.000 1.057 137 I HN 0.300 nan 8.210 nan 0.000 0.413 138 D N 0.289 120.700 120.400 0.017 0.000 2.104 138 D HA -0.172 4.469 4.640 0.001 0.000 0.194 138 D C 2.344 178.654 176.300 0.017 0.000 0.994 138 D CA 1.563 55.565 54.000 0.004 0.000 0.830 138 D CB -0.124 40.672 40.800 -0.007 0.000 0.959 138 D HN 0.160 nan 8.370 nan 0.000 0.452 139 S N -0.496 115.220 115.700 0.025 0.000 2.368 139 S HA -0.057 4.414 4.470 0.001 0.000 0.224 139 S C 2.099 176.733 174.600 0.056 0.000 1.029 139 S CA 0.592 58.812 58.200 0.032 0.000 0.988 139 S CB -0.174 63.044 63.200 0.030 0.000 0.838 139 S HN 0.158 nan 8.310 nan 0.000 0.462 140 L N 1.412 122.678 121.223 0.073 0.000 2.109 140 L HA -0.023 4.318 4.340 0.001 0.000 0.207 140 L C 2.388 179.353 176.870 0.157 0.000 1.086 140 L CA 0.769 55.672 54.840 0.106 0.000 0.760 140 L CB -0.641 41.483 42.059 0.109 0.000 0.910 140 L HN 0.257 nan 8.230 nan 0.000 0.437 141 N N 0.487 119.278 118.700 0.151 0.000 2.094 141 N HA -0.245 4.496 4.740 0.001 0.000 0.191 141 N C 1.656 177.244 175.510 0.130 0.000 1.023 141 N CA 1.742 54.893 53.050 0.167 0.000 0.857 141 N CB -0.521 37.953 38.487 -0.023 0.000 1.013 141 N HN 0.343 nan 8.380 nan 0.000 0.426 142 N N 0.937 119.679 118.700 0.070 0.000 2.142 142 N HA -0.091 4.650 4.740 0.001 0.000 0.186 142 N C 1.744 177.305 175.510 0.086 0.000 1.023 142 N CA 0.764 53.846 53.050 0.052 0.000 0.852 142 N CB 0.036 38.535 38.487 0.020 0.000 0.998 142 N HN 0.169 nan 8.380 nan 0.000 0.424 143 R N -0.122 120.436 120.500 0.097 0.000 2.091 143 R HA -0.083 4.258 4.340 0.001 0.000 0.238 143 R C 2.057 178.443 176.300 0.144 0.000 1.136 143 R CA 1.580 57.744 56.100 0.106 0.000 0.959 143 R CB -0.159 30.198 30.300 0.097 0.000 0.856 143 R HN 0.324 nan 8.270 nan 0.000 0.437 144 M N 0.273 119.986 119.600 0.187 0.000 2.086 144 M HA -0.183 4.298 4.480 0.001 0.000 0.261 144 M C 2.271 178.715 176.300 0.240 0.000 1.067 144 M CA 1.599 57.028 55.300 0.215 0.000 1.116 144 M CB -0.211 32.565 32.600 0.294 0.000 1.348 144 M HN 0.221 nan 8.290 nan 0.000 0.407 145 L N -0.223 121.156 121.223 0.259 0.000 2.046 145 L HA -0.195 4.146 4.340 0.001 0.000 0.208 145 L C 2.781 179.770 176.870 0.198 0.000 1.077 145 L CA 1.594 56.572 54.840 0.231 0.000 0.747 145 L CB -0.712 41.432 42.059 0.142 0.000 0.896 145 L HN 0.420 nan 8.230 nan 0.000 0.432 146 S N -1.303 114.487 115.700 0.150 0.000 2.402 146 S HA -0.191 4.280 4.470 0.001 0.000 0.229 146 S C 1.877 176.604 174.600 0.211 0.000 1.021 146 S CA 0.639 58.924 58.200 0.142 0.000 0.974 146 S CB -0.280 62.963 63.200 0.072 0.000 0.800 146 S HN 0.388 nan 8.310 nan 0.000 0.484 147 Q N 1.150 121.078 119.800 0.213 0.000 2.119 147 Q HA 0.141 4.482 4.340 0.001 0.000 0.201 147 Q C 2.287 178.470 176.000 0.306 0.000 0.972 147 Q CA 1.021 56.991 55.803 0.279 0.000 0.847 147 Q CB -0.541 28.342 28.738 0.241 0.000 0.903 147 Q HN 0.634 nan 8.270 nan 0.000 0.433 148 I N -0.853 119.874 120.570 0.262 0.000 2.208 148 I HA -0.271 3.899 4.170 0.001 0.000 0.245 148 I C 2.144 178.449 176.117 0.314 0.000 1.097 148 I CA 1.187 62.661 61.300 0.291 0.000 1.363 148 I CB -0.316 37.885 38.000 0.334 0.000 1.051 148 I HN 0.252 nan 8.210 nan 0.000 0.413 149 W N 1.360 122.718 121.300 0.097 0.000 2.355 149 W HA -0.221 4.440 4.660 0.001 0.000 0.309 149 W C 2.811 179.348 176.519 0.030 0.000 1.206 149 W CA 1.912 59.268 57.345 0.019 0.000 1.284 149 W CB -0.146 29.292 29.460 -0.037 0.000 1.145 149 W HN -0.061 nan 8.180 nan 0.000 0.502 150 S N -1.444 114.409 115.700 0.256 0.000 2.419 150 S HA -0.169 4.301 4.470 0.001 0.000 0.233 150 S C 0.894 175.265 174.600 -0.382 0.000 1.016 150 S CA 1.040 59.217 58.200 -0.039 0.000 0.974 150 S CB -0.429 62.678 63.200 -0.155 0.000 0.786 150 S HN 0.334 nan 8.310 nan 0.000 0.492 151 H N -1.531 117.585 119.070 0.077 0.000 2.512 151 H HA 0.129 4.686 4.556 0.001 0.000 0.276 151 H C 0.923 176.251 175.328 0.000 0.000 1.126 151 H CA -0.507 55.557 56.048 0.027 0.000 1.060 151 H CB -0.207 29.572 29.762 0.028 0.000 1.646 151 H HN 0.501 nan 8.280 nan 0.000 0.571 152 W N 1.700 122.892 121.300 -0.181 0.000 2.338 152 W HA -0.264 4.397 4.660 0.001 0.000 0.304 152 W C 2.019 178.422 176.519 -0.194 0.000 1.212 152 W CA 1.819 59.014 57.345 -0.251 0.000 1.264 152 W CB 0.011 29.225 29.460 -0.409 0.000 1.142 152 W HN 0.181 nan 8.180 nan 0.000 0.512 153 S N 0.587 116.216 115.700 -0.119 0.000 2.370 153 S HA -0.250 4.221 4.470 0.001 0.000 0.226 153 S C 1.832 176.319 174.600 -0.188 0.000 1.033 153 S CA 1.640 59.739 58.200 -0.169 0.000 1.011 153 S CB -0.650 62.501 63.200 -0.083 0.000 0.852 153 S HN 0.253 nan 8.310 nan 0.000 0.457 154 L N 1.553 122.710 121.223 -0.111 0.000 2.072 154 L HA 0.192 4.533 4.340 0.001 0.000 0.205 154 L C 2.026 178.810 176.870 -0.143 0.000 1.079 154 L CA 1.620 56.412 54.840 -0.080 0.000 0.752 154 L CB -0.766 41.297 42.059 0.007 0.000 0.906 154 L HN 0.380 nan 8.230 nan 0.000 0.436 155 L N -0.923 120.174 121.223 -0.210 0.000 2.265 155 L HA -0.141 4.200 4.340 0.001 0.000 0.215 155 L C 1.954 178.586 176.870 -0.396 0.000 1.117 155 L CA 1.014 55.691 54.840 -0.272 0.000 0.782 155 L CB -0.492 41.360 42.059 -0.346 0.000 0.914 155 L HN 0.223 nan 8.230 nan 0.000 0.441 156 S N -0.886 114.511 115.700 -0.503 0.000 2.556 156 S HA 0.307 4.778 4.470 0.001 0.000 0.216 156 S C 0.724 175.183 174.600 -0.236 0.000 0.970 156 S CA 0.074 58.005 58.200 -0.448 0.000 0.912 156 S CB 0.223 63.074 63.200 -0.582 0.000 0.790 156 S HN 0.349 nan 8.310 nan 0.000 0.504 157 A N 1.879 124.593 122.820 -0.177 0.000 2.299 157 A HA 0.675 4.996 4.320 0.001 0.000 0.332 157 A C -1.971 175.567 177.584 -0.077 0.000 1.131 157 A CA -1.736 50.235 52.037 -0.109 0.000 0.844 157 A CB 0.398 19.345 19.000 -0.089 0.000 1.251 157 A HN 0.004 nan 8.150 nan 0.000 0.486 158 P HA -0.126 nan 4.420 nan 0.000 0.220 158 P C 1.370 178.650 177.300 -0.033 0.000 1.148 158 P CA 1.898 64.974 63.100 -0.040 0.000 0.803 158 P CB 0.065 31.745 31.700 -0.032 0.000 0.782 159 S N -2.042 113.638 115.700 -0.033 0.000 2.555 159 S HA -0.142 4.329 4.470 0.001 0.000 0.230 159 S C 1.997 176.583 174.600 -0.023 0.000 0.978 159 S CA 0.604 58.789 58.200 -0.025 0.000 0.934 159 S CB -1.863 61.324 63.200 -0.022 0.000 0.766 159 S HN 0.224 nan 8.310 nan 0.000 0.533 160 c N 2.086 120.667 118.600 -0.030 0.000 2.413 160 c HA 0.006 4.577 4.570 0.001 0.000 0.276 160 c C 3.115 177.202 174.090 -0.004 0.000 1.236 160 c CA 1.044 57.362 56.329 -0.019 0.000 1.735 160 c CB -1.648 40.844 42.510 -0.029 0.000 2.031 160 c HN 0.707 nan 8.230 nan 0.000 0.474 161 A N 0.245 123.059 122.820 -0.010 0.000 1.883 161 A HA 0.042 4.362 4.320 0.001 0.000 0.217 161 A C 2.455 180.033 177.584 -0.010 0.000 1.186 161 A CA 2.484 54.516 52.037 -0.009 0.000 0.624 161 A CB -1.176 17.816 19.000 -0.013 0.000 0.822 161 A HN 0.882 nan 8.150 nan 0.000 0.444 162 A N -1.563 121.250 122.820 -0.012 0.000 1.929 162 A HA -0.093 4.227 4.320 0.001 0.000 0.216 162 A C 2.077 179.656 177.584 -0.010 0.000 1.176 162 A CA 1.453 53.484 52.037 -0.011 0.000 0.628 162 A CB -0.352 18.642 19.000 -0.011 0.000 0.816 162 A HN 0.469 nan 8.150 nan 0.000 0.444 163 Q N -0.826 118.969 119.800 -0.008 0.000 2.230 163 Q HA -0.078 4.263 4.340 0.001 0.000 0.202 163 Q C 1.992 177.990 176.000 -0.004 0.000 0.963 163 Q CA 0.990 56.788 55.803 -0.008 0.000 0.866 163 Q CB -0.549 28.181 28.738 -0.012 0.000 0.931 163 Q HN 0.582 nan 8.270 nan 0.000 0.452 164 L N 1.470 122.697 121.223 0.006 0.000 2.056 164 L HA -0.137 4.203 4.340 0.001 0.000 0.207 164 L C 1.863 178.726 176.870 -0.012 0.000 1.078 164 L CA 1.918 56.766 54.840 0.013 0.000 0.749 164 L CB -0.698 41.373 42.059 0.020 0.000 0.901 164 L HN 0.053 nan 8.230 nan 0.000 0.433 165 D N -0.401 119.990 120.400 -0.017 0.000 2.123 165 D HA -0.262 4.378 4.640 0.001 0.000 0.196 165 D C 2.375 178.666 176.300 -0.014 0.000 0.992 165 D CA 1.301 55.288 54.000 -0.020 0.000 0.833 165 D CB 0.004 40.793 40.800 -0.018 0.000 0.954 165 D HN 0.344 nan 8.370 nan 0.000 0.455 166 R N 0.055 120.549 120.500 -0.010 0.000 2.073 166 R HA -0.098 4.243 4.340 0.001 0.000 0.234 166 R C 2.235 178.532 176.300 -0.006 0.000 1.134 166 R CA 1.552 57.647 56.100 -0.007 0.000 0.952 166 R CB -0.276 30.020 30.300 -0.006 0.000 0.850 166 R HN 0.116 nan 8.270 nan 0.000 0.433 167 A N 1.204 124.020 122.820 -0.006 0.000 1.902 167 A HA -0.192 4.129 4.320 0.001 0.000 0.217 167 A C 1.997 179.581 177.584 -0.001 0.000 1.181 167 A CA 1.743 53.779 52.037 -0.002 0.000 0.623 167 A CB -0.380 18.622 19.000 0.004 0.000 0.818 167 A HN 0.366 nan 8.150 nan 0.000 0.443 168 K N -0.831 119.563 120.400 -0.010 0.000 2.063 168 K HA -0.170 4.151 4.320 0.001 0.000 0.208 168 K C 2.388 178.984 176.600 -0.008 0.000 1.048 168 K CA 1.514 57.791 56.287 -0.016 0.000 0.928 168 K CB -0.213 32.266 32.500 -0.036 0.000 0.713 168 K HN 0.470 nan 8.250 nan 0.000 0.442 169 R N 1.133 121.629 120.500 -0.007 0.000 2.096 169 R HA -0.171 4.170 4.340 0.001 0.000 0.235 169 R C 1.202 177.505 176.300 0.005 0.000 1.127 169 R CA 1.910 58.009 56.100 -0.001 0.000 0.968 169 R CB -0.064 30.235 30.300 -0.002 0.000 0.861 169 R HN 0.147 nan 8.270 nan 0.000 0.440 170 D N 0.284 120.687 120.400 0.005 0.000 2.149 170 D HA -0.100 4.541 4.640 0.001 0.000 0.201 170 D C 1.823 178.130 176.300 0.013 0.000 0.972 170 D CA 0.807 54.812 54.000 0.009 0.000 0.835 170 D CB 0.054 40.858 40.800 0.007 0.000 0.966 170 D HN 0.219 nan 8.370 nan 0.000 0.476 171 I N 0.472 121.049 120.570 0.012 0.000 2.480 171 I HA -0.109 4.062 4.170 0.001 0.000 0.251 171 I C 2.453 178.579 176.117 0.015 0.000 1.124 171 I CA 0.430 61.740 61.300 0.016 0.000 1.444 171 I CB -1.033 36.978 38.000 0.018 0.000 1.098 171 I HN -0.111 nan 8.210 nan 0.000 0.428 172 V N 1.282 121.204 119.914 0.012 0.000 2.324 172 V HA -0.302 3.818 4.120 0.001 0.000 0.250 172 V C 2.797 178.909 176.094 0.031 0.000 1.060 172 V CA 2.102 64.410 62.300 0.012 0.000 1.042 172 V CB -0.788 31.039 31.823 0.007 0.000 0.650 172 V HN 0.397 nan 8.190 nan 0.000 0.450 173 R N 0.393 120.914 120.500 0.035 0.000 2.062 173 R HA -0.136 4.205 4.340 0.001 0.000 0.229 173 R C 2.632 178.963 176.300 0.052 0.000 1.128 173 R CA 1.763 57.894 56.100 0.051 0.000 0.960 173 R CB -0.311 30.008 30.300 0.031 0.000 0.855 173 R HN 0.674 nan 8.270 nan 0.000 0.432 174 S N 0.112 115.832 115.700 0.033 0.000 2.402 174 S HA -0.070 4.401 4.470 0.001 0.000 0.229 174 S C 1.692 176.311 174.600 0.032 0.000 1.021 174 S CA 0.651 58.867 58.200 0.026 0.000 0.974 174 S CB -0.132 63.079 63.200 0.019 0.000 0.800 174 S HN 0.375 nan 8.310 nan 0.000 0.484 175 R N -0.220 120.299 120.500 0.032 0.000 2.334 175 R HA 0.175 4.516 4.340 0.001 0.000 0.216 175 R C -0.105 176.227 176.300 0.053 0.000 0.905 175 R CA 0.336 56.447 56.100 0.019 0.000 1.064 175 R CB -0.305 29.984 30.300 -0.018 0.000 1.046 175 R HN 0.568 nan 8.270 nan 0.000 0.508 176 H N 0.992 120.037 119.070 -0.042 0.000 2.592 176 H HA -0.155 4.402 4.556 0.001 0.000 0.323 176 H C -1.011 174.282 175.328 -0.058 0.000 1.117 176 H CA 0.052 56.076 56.048 -0.041 0.000 1.120 176 H CB -1.635 28.103 29.762 -0.039 0.000 1.561 176 H HN 0.152 nan 8.280 nan 0.000 0.409 177 L N 1.964 123.101 121.223 -0.143 0.000 2.367 177 L HA 0.198 4.539 4.340 0.001 0.000 0.275 177 L C 1.191 177.953 176.870 -0.180 0.000 1.129 177 L CA -0.064 54.677 54.840 -0.165 0.000 0.839 177 L CB 0.551 42.589 42.059 -0.034 0.000 1.133 177 L HN 0.527 nan 8.230 nan 0.000 0.453 178 D N 0.920 121.229 120.400 -0.152 0.000 2.414 178 D HA -0.012 4.629 4.640 0.001 0.000 0.259 178 D C 1.170 177.467 176.300 -0.004 0.000 1.269 178 D CA -0.313 53.627 54.000 -0.100 0.000 1.028 178 D CB 0.578 41.333 40.800 -0.075 0.000 1.093 178 D HN 0.400 nan 8.370 nan 0.000 0.545 179 S N -0.931 114.762 115.700 -0.011 0.000 2.370 179 S HA -0.209 4.261 4.470 0.001 0.000 0.226 179 S C 1.859 176.458 174.600 -0.003 0.000 1.033 179 S CA 1.192 59.387 58.200 -0.008 0.000 1.011 179 S CB -0.624 62.566 63.200 -0.016 0.000 0.852 179 S HN 0.484 nan 8.310 nan 0.000 0.457 180 L N 0.341 121.568 121.223 0.007 0.000 2.017 180 L HA 0.061 4.402 4.340 0.001 0.000 0.208 180 L C 2.017 178.842 176.870 -0.076 0.000 1.073 180 L CA 1.940 56.752 54.840 -0.045 0.000 0.745 180 L CB -1.040 40.982 42.059 -0.061 0.000 0.894 180 L HN 0.402 nan 8.230 nan 0.000 0.432 181 Y N -0.191 120.071 120.300 -0.063 0.000 2.314 181 Y HA -0.157 4.393 4.550 0.001 0.000 0.293 181 Y C 2.669 178.534 175.900 -0.059 0.000 1.129 181 Y CA 1.456 59.521 58.100 -0.058 0.000 1.201 181 Y CB -0.267 38.158 38.460 -0.058 0.000 0.999 181 Y HN 0.352 nan 8.280 nan 0.000 0.541 182 Q N -0.208 119.637 119.800 0.076 0.000 2.050 182 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 182 Q C 2.261 178.247 176.000 -0.023 0.000 0.980 182 Q CA 1.626 57.438 55.803 0.015 0.000 0.840 182 Q CB -0.196 28.542 28.738 0.000 0.000 0.898 182 Q HN 0.444 nan 8.270 nan 0.000 0.424 183 R N 0.244 120.721 120.500 -0.039 0.000 2.083 183 R HA -0.139 4.201 4.340 0.001 0.000 0.237 183 R C 2.307 178.559 176.300 -0.080 0.000 1.137 183 R CA 1.332 57.396 56.100 -0.060 0.000 0.951 183 R CB -0.447 29.815 30.300 -0.063 0.000 0.851 183 R HN 0.224 nan 8.270 nan 0.000 0.434 184 A N 0.955 123.712 122.820 -0.105 0.000 1.933 184 A HA -0.148 4.173 4.320 0.001 0.000 0.218 184 A C 2.066 179.590 177.584 -0.099 0.000 1.175 184 A CA 1.058 53.017 52.037 -0.130 0.000 0.628 184 A CB -0.419 18.444 19.000 -0.228 0.000 0.814 184 A HN 0.224 nan 8.150 nan 0.000 0.444 185 L N -0.322 120.863 121.223 -0.065 0.000 2.093 185 L HA -0.086 4.255 4.340 0.001 0.000 0.208 185 L C 2.487 179.282 176.870 -0.124 0.000 1.085 185 L CA 2.588 57.385 54.840 -0.071 0.000 0.755 185 L CB -0.935 41.107 42.059 -0.028 0.000 0.904 185 L HN 0.372 nan 8.230 nan 0.000 0.435 186 T N -1.134 113.358 114.554 -0.105 0.000 2.652 186 T HA -0.189 4.162 4.350 0.001 0.000 0.267 186 T C 1.727 176.343 174.700 -0.139 0.000 1.039 186 T CA 2.059 64.088 62.100 -0.119 0.000 1.153 186 T CB -0.479 68.338 68.868 -0.085 0.000 0.863 186 T HN 0.420 nan 8.240 nan 0.000 0.428 187 T N 2.050 116.534 114.554 -0.116 0.000 2.720 187 T HA -0.064 4.287 4.350 0.001 0.000 0.268 187 T C 2.344 176.960 174.700 -0.141 0.000 1.037 187 T CA 1.228 63.261 62.100 -0.111 0.000 1.144 187 T CB -0.567 68.248 68.868 -0.089 0.000 0.864 187 T HN 0.435 nan 8.240 nan 0.000 0.444 188 A N 1.449 124.174 122.820 -0.158 0.000 2.019 188 A HA -0.067 4.253 4.320 0.001 0.000 0.219 188 A C 2.361 179.755 177.584 -0.317 0.000 1.164 188 A CA 1.865 53.793 52.037 -0.182 0.000 0.644 188 A CB -0.724 18.189 19.000 -0.146 0.000 0.805 188 A HN 0.622 nan 8.150 nan 0.000 0.449 189 T N -2.417 111.858 114.554 -0.464 0.000 3.092 189 T HA 0.104 4.455 4.350 0.001 0.000 0.258 189 T C 1.447 175.812 174.700 -0.559 0.000 1.031 189 T CA 0.442 61.956 62.100 -0.976 0.000 0.925 189 T CB -0.083 68.202 68.868 -0.972 0.000 1.036 189 T HN 0.698 nan 8.240 nan 0.000 0.544 190 Q N 1.220 120.852 119.800 -0.279 0.000 2.436 190 Q HA 0.080 4.421 4.340 0.001 0.000 0.209 190 Q C 1.269 177.223 176.000 -0.077 0.000 0.965 190 Q CA 1.023 56.736 55.803 -0.150 0.000 0.910 190 Q CB -0.283 28.391 28.738 -0.107 0.000 0.980 190 Q HN 0.426 nan 8.270 nan 0.000 0.491 191 S N -0.269 115.400 115.700 -0.051 0.000 2.554 191 S HA 0.136 4.607 4.470 0.001 0.000 0.226 191 S C 0.376 175.050 174.600 0.124 0.000 0.980 191 S CA -0.541 57.664 58.200 0.009 0.000 0.939 191 S CB -0.000 63.169 63.200 -0.052 0.000 0.832 191 S HN 0.338 nan 8.310 nan 0.000 0.486 192 Y N 1.550 121.823 120.300 -0.044 0.000 2.145 192 Y HA -0.008 4.543 4.550 0.001 0.000 0.286 192 Y C 1.414 177.393 175.900 0.131 0.000 1.145 192 Y CA -1.140 56.996 58.100 0.060 0.000 1.148 192 Y CB -0.866 37.614 38.460 0.033 0.000 0.981 192 Y HN 0.210 nan 8.280 nan 0.000 0.507 193 c N 2.910 121.637 118.600 0.212 0.000 2.415 193 c HA 0.255 4.826 4.570 0.001 0.000 0.369 193 c C 0.481 174.611 174.090 0.066 0.000 1.279 193 c CA -1.359 55.025 56.329 0.092 0.000 1.886 193 c CB -0.381 42.155 42.510 0.043 0.000 2.468 193 c HN 0.289 nan 8.230 nan 0.000 0.553 194 Q N 1.724 121.522 119.800 -0.003 0.000 2.354 194 Q HA 0.429 4.769 4.340 0.001 0.000 0.244 194 Q C 0.335 176.321 176.000 -0.024 0.000 0.969 194 Q CA 0.006 55.802 55.803 -0.012 0.000 0.885 194 Q CB 1.038 29.688 28.738 -0.147 0.000 1.241 194 Q HN 0.881 nan 8.270 nan 0.000 0.461 195 A N 2.436 125.255 122.820 -0.001 0.000 2.483 195 A HA 0.335 4.656 4.320 0.001 0.000 0.238 195 A C -0.071 177.498 177.584 -0.025 0.000 1.070 195 A CA -0.110 51.923 52.037 -0.006 0.000 0.770 195 A CB 0.112 19.118 19.000 0.009 0.000 1.008 195 A HN 0.619 nan 8.150 nan 0.000 0.497 196 L N 1.734 122.943 121.223 -0.024 0.000 2.332 196 L HA 0.453 4.794 4.340 0.001 0.000 0.269 196 L C -2.006 174.853 176.870 -0.019 0.000 1.016 196 L CA -2.135 52.687 54.840 -0.030 0.000 0.809 196 L CB 0.548 42.588 42.059 -0.031 0.000 1.280 196 L HN 0.457 nan 8.230 nan 0.000 0.447 197 P HA 0.068 nan 4.420 nan 0.000 0.266 197 P C -2.040 175.255 177.300 -0.010 0.000 1.195 197 P CA -0.662 62.431 63.100 -0.012 0.000 0.768 197 P CB -0.034 31.659 31.700 -0.012 0.000 0.838 198 P HA 0.171 nan 4.420 nan 0.000 0.249 198 P C -1.181 176.116 177.300 -0.005 0.000 1.229 198 P CA 0.627 63.724 63.100 -0.005 0.000 0.788 198 P CB 0.760 32.459 31.700 -0.002 0.000 1.072 199 A N 0.000 122.817 122.820 -0.006 0.000 2.254 199 A HA 0.000 4.321 4.320 0.001 0.000 0.244 199 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 199 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 199 A HN 0.000 nan 8.150 nan 0.000 0.486